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PubChem AID 1518

Compile data set for download or QSAR
Found 31 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)		LigandTarget/Host
Links		Ligand
Links		Trg + Lig
Links		Ki
nM		ΔG°
kJ/mole		IC50
nM		Kd
nM		EC50/IC50
nM		koff
s-1		kon
M-1s-1		pHTemp
°C
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31363
PNG
(MLS000563797 | N-[(R)-[(1R,2R)-2-butylcyclopropyl]...)
Show SMILES CCCC[C@@H]1C[C@H]1[C@@H](NC(=O)c1cccs1)c1ccc(Cl)cc1
Show InChI InChI=1S/C19H22ClNOS/c1-2-3-5-14-12-16(14)18(13-7-9-15(20)10-8-13)21-19(22)17-6-4-11-23-17/h4,6-11,14,16,18H,2-3,5,12H2,1H3,(H,21,22)/t14-,16-,18+/m1/s1
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n/an/a 1.21E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31367
PNG
(MLS001049031 | N-(4-bromophenyl)-2,2-diphenyl-acet...)
Show SMILES Brc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1
Show InChI InChI=1S/C20H16BrNO/c21-17-11-13-18(14-12-17)22-20(23)19(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-14,19H,(H,22,23)
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n/an/a 1.33E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31354
PNG
(3-(4-methoxyphenyl)-1-(4-methylphenyl)-3-(4-nitroa...)
Show SMILES COc1ccc(cc1)C(CC(=O)c1ccc(C)cc1)Nc1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C23H22N2O4/c1-16-3-5-18(6-4-16)23(26)15-22(17-7-13-21(29-2)14-8-17)24-19-9-11-20(12-10-19)25(27)28/h3-14,22,24H,15H2,1-2H3
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n/an/a 2.05E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31352
PNG
(2-Cyclopentyl-N-naphthalen-2-yl-2-phenyl-acetamide...)
Show SMILES O=C(Nc1ccc2ccccc2c1)C(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C23H23NO/c25-23(24-21-15-14-17-8-4-7-13-20(17)16-21)22(19-11-5-6-12-19)18-9-2-1-3-10-18/h1-4,7-10,13-16,19,22H,5-6,11-12H2,(H,24,25)
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n/an/a 2.10E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31353
PNG
(2-Cyclopentyl-2-phenyl-N-p-tolyl-acetamide | 2-cyc...)
Show SMILES Cc1ccc(NC(=O)C(C2CCCC2)c2ccccc2)cc1
Show InChI InChI=1S/C20H23NO/c1-15-11-13-18(14-12-15)21-20(22)19(17-9-5-6-10-17)16-7-3-2-4-8-16/h2-4,7-8,11-14,17,19H,5-6,9-10H2,1H3,(H,21,22)
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n/an/a 2.43E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31364
PNG
((1S,2S)-2-Phenyl-cyclopropanecarboxylic acid [1-[5...)
Show SMILES [O-][N+](=O)c1ccc(cc1)-c1ccc(\C=N\NC(=O)C2CC2c2ccccc2)o1
Show InChI InChI=1S/C21H17N3O4/c25-21(19-12-18(19)14-4-2-1-3-5-14)23-22-13-17-10-11-20(28-17)15-6-8-16(9-7-15)24(26)27/h1-11,13,18-19H,12H2,(H,23,25)/b22-13+
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n/an/a 3.03E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31356
PNG
(1-(diphenylmethyl)-3-[3-(trifluoromethyl)phenyl]th...)
Show SMILES FC(F)(F)c1cccc(NC(=S)NC(c2ccccc2)c2ccccc2)c1
Show InChI InChI=1S/C21H17F3N2S/c22-21(23,24)17-12-7-13-18(14-17)25-20(27)26-19(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,19H,(H2,25,26,27)
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n/an/a 3.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31372
PNG
(3-(2-furanyl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihyd...)
Show SMILES [O-][N+](=O)c1ccc(cc1)C1=NN(C(C1)c1ccco1)c1ccccc1 |t:10|
Show InChI InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2
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n/an/a 3.78E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31361
PNG
(MLS000391019 | N-[3-chloro-4-(difluoromethoxy)phen...)
Show SMILES FC(F)Oc1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1Cl
Show InChI InChI=1S/C21H16ClF2NO2/c22-17-13-16(11-12-18(17)27-21(23)24)25-20(26)19(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-13,19,21H,(H,25,26)
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n/an/a 4.07E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31370
PNG
(2-(4-chlorophenoxy)-N-(2,4-difluorophenyl)-4-(trif...)
Show SMILES Fc1ccc(NC(=O)c2c(Oc3ccc(Cl)cc3)nccc2C(F)(F)F)c(F)c1
Show InChI InChI=1S/C19H10ClF5N2O2/c20-10-1-4-12(5-2-10)29-18-16(13(7-8-26-18)19(23,24)25)17(28)27-15-6-3-11(21)9-14(15)22/h1-9H,(H,27,28)
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n/an/a 4.29E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31347
PNG
(2-(3,4-dimethoxyphenyl)-N-[3-[5-(3-methylphenyl)-1...)
Show SMILES COc1ccc(CC(=O)Nc2cccc(c2)-c2nnc(o2)-c2cccc(C)c2)cc1OC
Show InChI InChI=1S/C25H23N3O4/c1-16-6-4-7-18(12-16)24-27-28-25(32-24)19-8-5-9-20(15-19)26-23(29)14-17-10-11-21(30-2)22(13-17)31-3/h4-13,15H,14H2,1-3H3,(H,26,29)
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n/an/a 5.21E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31371
PNG
(3-(tert-butyl)-N-(4-fluorophenyl)-1-(3-methylbenzy...)
Show SMILES Cc1cccc(Cn2nc(cc2C(=O)Nc2ccc(F)cc2)C(C)(C)C)c1
Show InChI InChI=1S/C22H24FN3O/c1-15-6-5-7-16(12-15)14-26-19(13-20(25-26)22(2,3)4)21(27)24-18-10-8-17(23)9-11-18/h5-13H,14H2,1-4H3,(H,24,27)
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n/an/a 5.22E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31360
PNG
(4-fluorobenzoic acid [2-(3-chloro-4-methyl-anilino...)
Show SMILES Cc1ccc(NC(=O)C(OC(=O)c2ccc(F)cc2)c2ccccc2)cc1Cl
Show InChI InChI=1S/C22H17ClFNO3/c1-14-7-12-18(13-19(14)23)25-21(26)20(15-5-3-2-4-6-15)28-22(27)16-8-10-17(24)11-9-16/h2-13,20H,1H3,(H,25,26)
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n/an/a 6.41E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31351
PNG
(2-Cyclopentyl-2,N-diphenyl-acetamide | 2-cyclopent...)
Show SMILES O=C(Nc1ccccc1)C(C1CCCC1)c1ccccc1
Show InChI InChI=1S/C19H21NO/c21-19(20-17-13-5-2-6-14-17)18(16-11-7-8-12-16)15-9-3-1-4-10-15/h1-6,9-10,13-14,16,18H,7-8,11-12H2,(H,20,21)
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n/an/a 6.60E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31350
PNG
(1-(4-nitrophenyl)-N-(p-tolyl)cyclopentanecarboxami...)
Show SMILES Cc1ccc(NC(=O)C2(CCCC2)c2ccc(cc2)[N+]([O-])=O)cc1
Show InChI InChI=1S/C19H20N2O3/c1-14-4-8-16(9-5-14)20-18(22)19(12-2-3-13-19)15-6-10-17(11-7-15)21(23)24/h4-11H,2-3,12-13H2,1H3,(H,20,22)
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n/an/a 6.92E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31358
PNG
(MLS000375192 | SMR000254445 | [2-oxidanylidene-1-p...)
Show SMILES FC(F)(F)c1cccc(NC(=O)C(OC(=O)C2CCCCC2)c2ccccc2)c1
Show InChI InChI=1S/C22H22F3NO3/c23-22(24,25)17-12-7-13-18(14-17)26-20(27)19(15-8-3-1-4-9-15)29-21(28)16-10-5-2-6-11-16/h1,3-4,7-9,12-14,16,19H,2,5-6,10-11H2,(H,26,27)
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n/an/a 7.69E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31362
PNG
(2-chlorobenzoic acid [2-(3-chloro-4-methyl-anilino...)
Show SMILES Cc1ccc(NC(=O)C(OC(=O)c2ccccc2Cl)c2ccccc2)cc1Cl
Show InChI InChI=1S/C22H17Cl2NO3/c1-14-11-12-16(13-19(14)24)25-21(26)20(15-7-3-2-4-8-15)28-22(27)17-9-5-6-10-18(17)23/h2-13,20H,1H3,(H,25,26)
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n/an/a 9.24E+3n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31359
PNG
(MLS000334870 | N-(3-chloranyl-4-methyl-phenyl)-2-(...)
Show SMILES CC(C(=O)Nc1ccc(C)c(Cl)c1)c1ccc(cc1)[N+]([O-])=O
Show InChI InChI=1S/C16H15ClN2O3/c1-10-3-6-13(9-15(10)17)18-16(20)11(2)12-4-7-14(8-5-12)19(21)22/h3-9,11H,1-2H3,(H,18,20)
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n/an/a 1.13E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31357
PNG
(2,5-dimethyl-3-furancarboxylic acid [2-(3-chloro-4...)
Show SMILES Cc1cc(C(=O)OC(C(=O)Nc2ccc(C)c(Cl)c2)c2ccccc2)c(C)o1
Show InChI InChI=1S/C22H20ClNO4/c1-13-9-10-17(12-19(13)23)24-21(25)20(16-7-5-4-6-8-16)28-22(26)18-11-14(2)27-15(18)3/h4-12,20H,1-3H3,(H,24,25)
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n/an/a 1.18E+4n/an/an/an/an/an/a



The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31349
PNG
(3-(2-ethylanilino)-2-(2-furanylmethyl)-3H-isoindol...)
Show SMILES CCc1ccccc1NC1N(Cc2ccco2)C(=O)c2ccccc12
Show InChI InChI=1S/C21H20N2O2/c1-2-15-8-3-6-12-19(15)22-20-17-10-4-5-11-18(17)21(24)23(20)14-16-9-7-13-25-16/h3-13,20,22H,2,14H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31355
PNG
(2,2-Di-m-tolyl-cyclopropanecarboxylic acid (2-hydr...)
Show SMILES Cc1cccc(c1)C1(CC1C(=O)Nc1ccc(cc1O)[N+]([O-])=O)c1cccc(C)c1
Show InChI InChI=1S/C24H22N2O4/c1-15-5-3-7-17(11-15)24(18-8-4-6-16(2)12-18)14-20(24)23(28)25-21-10-9-19(26(29)30)13-22(21)27/h3-13,20,27H,14H2,1-2H3,(H,25,28)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31342
PNG
(2-(4-Furan-2-ylmethyl-5-pyridin-3-yl-4H-[1,2,4]tri...)
Show SMILES O=C(CSc1nnc(-c2cccnc2)n1Cc1ccco1)N1c2ccccc2Sc2ccccc12
Show InChI InChI=1S/C26H19N5O2S2/c32-24(31-20-9-1-3-11-22(20)35-23-12-4-2-10-21(23)31)17-34-26-29-28-25(18-7-5-13-27-15-18)30(26)16-19-8-6-14-33-19/h1-15H,16-17H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31344
PNG
(2-[[4-benzyl-5-(5-bromo-2-furyl)-1,2,4-triazol-3-y...)
Show SMILES Fc1ccccc1C(=O)CSc1nnc(-c2ccc(Br)o2)n1Cc1ccccc1
Show InChI InChI=1S/C21H15BrFN3O2S/c22-19-11-10-18(28-19)20-24-25-21(26(20)12-14-6-2-1-3-7-14)29-13-17(27)15-8-4-5-9-16(15)23/h1-11H,12-13H2
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM21397
PNG
(8-[4-(4-fluorophenyl)-4-keto-butyl]-1-phenyl-1,3,8...)
Show SMILES Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1
Show InChI InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31368
PNG
(2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-y...)
Show SMILES Cc1cc(C(=O)CSc2nc3ccccc3c(=O)n2C)c(C)n1CC1CCCO1
Show InChI InChI=1S/C22H25N3O3S/c1-14-11-18(15(2)25(14)12-16-7-6-10-28-16)20(26)13-29-22-23-19-9-5-4-8-17(19)21(27)24(22)3/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31366
PNG
(4-(4-fluorophenyl)-1,3-dimethyl-2,6-diphenyl-4-pip...)
Show SMILES CC1C(N(C)C(CC1(O)c1ccc(F)cc1)c1ccccc1)c1ccccc1
Show InChI InChI=1S/C25H26FNO/c1-18-24(20-11-7-4-8-12-20)27(2)23(19-9-5-3-6-10-19)17-25(18,28)21-13-15-22(26)16-14-21/h3-16,18,23-24,28H,17H2,1-2H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31346
PNG
((3E)-3-(6-ketocyclohexa-2,4-dien-1-ylidene)-N-[2-(...)
Show SMILES CSc1ccccc1NC(=O)C1CC(=NO1)c1ccccc1O |c:14|
Show InChI InChI=1S/C17H16N2O3S/c1-23-16-9-5-3-7-12(16)18-17(21)15-10-13(19-22-15)11-6-2-4-8-14(11)20/h2-9,15,20H,10H2,1H3,(H,18,21)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31348
PNG
(2-[3-(2-furoyl)indol-1-yl]-1-(2-methylpiperidino)e...)
Show SMILES CC1CCCCN1C(=O)Cn1cc(C(=O)c2ccco2)c2ccccc12
Show InChI InChI=1S/C21H22N2O3/c1-15-7-4-5-11-23(15)20(24)14-22-13-17(16-8-2-3-9-18(16)22)21(25)19-10-6-12-26-19/h2-3,6,8-10,12-13,15H,4-5,7,11,14H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31345
PNG
(4-[4-morpholinyl-(2-propyl-3-indazolyl)phosphoryl]...)
Show SMILES CCCn1nc2ccccc2c1P(=O)(N1CCOCC1)N1CCOCC1
Show InChI InChI=1S/C18H27N4O3P/c1-2-7-22-18(16-5-3-4-6-17(16)19-22)26(23,20-8-12-24-13-9-20)21-10-14-25-15-11-21/h3-6H,2,7-15H2,1H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31369
PNG
(1-Allyl-4-((4-chloro-phenyl)-{1-[2-(3,4-dimethoxy-...)
Show SMILES COc1ccc(CCn2nnnc2C(N2CCN(CC=C)CC2)c2ccc(Cl)cc2)cc1OC
Show InChI InChI=1S/C25H31ClN6O2/c1-4-12-30-14-16-31(17-15-30)24(20-6-8-21(26)9-7-20)25-27-28-29-32(25)13-11-19-5-10-22(33-2)23(18-19)34-3/h4-10,18,24H,1,11-17H2,2-3H3
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
Sphingosine 1-phosphate receptor 3


(Homo sapiens (Human))		BDBM31365
PNG
(MLS000708210 | N-[4-(4-o-toluoylpiperazino)phenyl]...)
Show SMILES Cc1ccccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)c2ccc3OCOc3c2)cc1
Show InChI InChI=1S/C26H25N3O4/c1-18-4-2-3-5-22(18)26(31)29-14-12-28(13-15-29)21-9-7-20(8-10-21)27-25(30)19-6-11-23-24(16-19)33-17-32-23/h2-11,16H,12-15,17H2,1H3,(H,27,30)
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The Scripps Research Institute Molecular Screening Center

Curated by PubChem BioAssay


Assay Description
Source (MLPCN Center Name): The Scripps Research Institute Molecular Screening Center (SRIMSC) Center Affiliation: The Scripps Research Institute (TS...

PubChem Bioassay (2009)


BindingDB Entry DOI: 10.7270/Q228061X
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%